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BDBM50273698

E3L050675

Internal ID: BDB050675

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490 Dock with Q96P09

Structure

/e3_file/ligand_db/generated/BDB050675/BDB050675.sdf

Basic Properties

Compound ID

E3L050675

Internal ID

BDB050675

Molecular formula

C29H37N5O4

Molecular weight

519.646000

Exact mass

519.284555

XLogP

1.5967

TPSA

110.8500

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

Ki unknown 1.10000000 nM
14 activity record(s) imported

InChIKey

IYOZNYWYRADTNN-CTZQYXLCSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O

Aliases

BDBM50273698 (preferred) (5S,8S,10aR)-3-acetyl-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (source_name) BDBM50273698 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P98170	XIAP;API3;BIRC4;IAP3 E3 ubiquitin-protein ligase XIAP	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273698	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273698	medium ; target=Baculoviral IAP repeat-containing protein 3
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273698	medium ; target=Baculoviral IAP repeat-containing protein 2
Q96P09	BIRC8;ILP2 Baculoviral IAP repeat-containing protein 8	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273698	medium ; target=Baculoviral IAP repeat-containing protein 8

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50273698	Open	-	10.1021/jm201072x; 10.1021/jm801254r PMID: 22148838; 19049347
PubChem	CID25180313	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050675/BDB050675.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050675/BDB050675.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050675/BDB050675.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050675/BDB050675.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050675/BDB050675.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50273698	IC50	7.6 nM	Very high	DOI: 10.1021/jm201072x PMID: 22148838	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50273698	Ki	1.3 nM	Very high	DOI: 10.1021/jm801254r PMID: 19049347	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50273698	Ki	1.1 nM	Very high	DOI: 10.1021/jm201072x PMID: 22148838	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50273698	IC50	14 nM	High	DOI: 10.1021/jm201072x PMID: 22148838	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50273698	Ki	3 nM	Very high	DOI: 10.1021/jm201072x PMID: 22148838	1
Baculoviral IAP repeat-containing protein 8 Q96P09 E3 ligase component	BindingDB:BDBM50273698	Ki	1.9 nM	Very high	DOI: 10.1021/jm801254r PMID: 19049347	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50273698	IC50	169 nM	Moderate	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50273698	IC50	208 nM	Moderate	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50273698	IC50	14300 nM	Low	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50273698	EC50	1400 nM	Low	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50273698	EC50	7500 nM	Low	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50273698	Ki	5500 nM	Low	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50273698	Ki	51 nM	High	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50273698	Ki	70 nM	High	DOI: 10.1021/jm201072x PMID: 22148838	1